REMARK Name = BDB030726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.526 -0.632 0.392 0.00 0.00 +0.104 A ATOM 2 C LIG 1 1.017 -1.931 0.444 0.00 0.00 +0.151 A ATOM 3 F LIG 1 1.815 -3.004 0.527 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -0.357 -2.170 0.414 0.00 0.00 +0.065 A ATOM 5 C LIG 1 -1.258 -1.106 0.329 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -0.748 0.214 0.271 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.629 0.448 0.304 0.00 0.00 +0.056 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.669 -1.277 0.322 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.146 -2.074 -0.832 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.700 -2.137 -0.856 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.301 -0.838 -1.409 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.348 -2.509 0.434 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.354 -3.969 0.589 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.713 -1.874 1.625 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -5.289 -0.474 1.880 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.160 -1.835 1.604 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 20 ATOM 17 C LIG 1 5.117 -0.473 0.491 0.00 0.00 +0.167 A ATOM 18 N LIG 1 4.730 0.836 0.418 0.00 0.00 -0.124 NA ATOM 19 N LIG 1 3.408 0.885 0.363 0.00 0.00 -0.060 NA ATOM 20 N LIG 1 2.921 -0.379 0.421 0.00 0.00 -0.216 N ATOM 21 C LIG 1 3.975 -1.254 0.505 0.00 0.00 +0.149 A BRANCH 17 23 ATOM 22 N LIG 1 7.582 -0.127 0.364 0.00 0.00 -0.297 N ATOM 23 C LIG 1 6.488 -0.979 0.590 0.00 0.00 +0.268 C ATOM 24 O LIG 1 6.670 -2.166 0.874 0.00 0.00 -0.268 OA BRANCH 22 26 ATOM 25 C LIG 1 9.466 -1.348 -0.675 0.00 0.00 +0.024 C ATOM 26 C LIG 1 8.922 -0.673 0.575 0.00 0.00 +0.105 C ENDBRANCH 22 26 BRANCH 22 27 ATOM 27 C LIG 1 7.506 1.241 -0.156 0.00 0.00 +0.105 C ATOM 28 C LIG 1 7.495 2.275 0.959 0.00 0.00 +0.024 C ENDBRANCH 22 27 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 N LIG 1 -1.724 1.225 0.162 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.663 0.829 0.103 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.547 2.584 0.187 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.519 3.212 0.386 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.790 3.346 -0.011 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -3.505 3.344 -1.215 0.00 0.00 +0.071 A ATOM 35 C LIG 1 -4.694 4.087 -1.272 0.00 0.00 +0.053 A ATOM 36 C LIG 1 -5.087 4.799 -0.150 0.00 0.00 +0.130 A ATOM 37 CL LIG 1 -6.530 5.722 -0.155 0.00 0.00 -0.062 Cl ATOM 38 N LIG 1 -4.398 4.832 1.007 0.00 0.00 -0.243 NA ATOM 39 C LIG 1 -3.252 4.113 1.050 0.00 0.00 +0.126 A BRANCH 34 40 ATOM 40 C LIG 1 -3.018 2.588 -2.417 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.701 2.907 -3.552 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.710 2.808 -2.703 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.163 1.243 -2.274 0.00 0.00 -0.166 F ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 6 29 TORSDOF 8